5.4.1

Questions regarding compilation of VASP on various platforms.

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5.4.1

Postby Marycalc » Wed Oct 07, 2015 10:36 pm

Hello,
The technical staff have installed 5.4.1 on one of the clusters that we use. They told me that there are three executable versions: vasp_std, vasp_ncl and vasp_gam, but did not know the difference (standard, gamma, and non-linear). I calculated one same job using those three executables, and have not seen difference in the final calculated energy for a silicon surface. However, there are some differences in the used CPU. Could somebody give me some information about it, also what are the specific advantages of using 5.4.1 over 5.3.5?
Thanks.
Best Regards,
-M.
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Re: 5.4.1

Postby magal » Thu Oct 08, 2015 9:57 am

Hi,

Version vasp_gam is the version of vasp working at the Gamma ponit only, version vasp_std is standard version of vasp and the vasp_ncl is for non-collinear calculations for instance to perform fully non-collinear magnetic structure calculations or to includ spin-orbit interactions in the calculations. The newer version includes some corrections and improvements as bugfix in symmetry.F; NCORE/=1 for hybrid functional calculations; bugfix in pead.F and others. And there are also new version of POTCAR files.

Best regards,
Marta
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Re: 5.4.1

Postby alex » Mon Oct 12, 2015 1:54 pm

Hi Marycalc,

the earlier versions contain two branches (standard and gamma), too. Please check with your technical staff, which one they made available.

And do some reading on that behalf!

Cheers,

alex
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